benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate

C30H30N6O4 — CID 160555600

IUPACbenzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCc2ccccc2)cc1N.Cc1ccc(NC(=O)OCc2ccccc2)cc1N=[N+]=[N-]
InChIInChI=1S/C15H14N4O2.C15H16N2O2/c1-11-7-8-13(9-14(11)18-19-16)17-15(20)21-10-12-5-3-2-4-6-12;1-11-7-8-13(9-14(11)16)17-15(18)19-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,20);2-9H,10,16H2,1H3,(H,17,18)
InChIKeyQYQIJTBOHQCDDM-UHFFFAOYSA-N
MW538.61 g/mol
LogP8.01
Rot. Bonds7

About benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate

benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate (PubChem CID 160555600) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate
PubChem CID160555600
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Namebenzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCc2ccccc2)cc1N.Cc1ccc(NC(=O)OCc2ccccc2)cc1N=[N+]=[N-]
InChIInChI=1S/C15H14N4O2.C15H16N2O2/c1-11-7-8-13(9-14(11)18-19-16)17-15(20)21-10-12-5-3-2-4-6-12;1-11-7-8-13(9-14(11)16)17-15(18)19-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,20);2-9H,10,16H2,1H3,(H,17,18)
InChIKeyQYQIJTBOHQCDDM-UHFFFAOYSA-N
XLogP8.01
TPSA151.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
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CID 154476991
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CID 169325068
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
CID 163199251
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
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benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163
3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid
CID 118276947
N-(3-amino-4-methylphenyl)-2-(3-hydroxyphenyl)acetamide
CID 61399667
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate?
The IUPAC name of benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate (CID 160555600) is benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate.
What is the SMILES notation for benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate?
The canonical SMILES for benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate is Cc1ccc(NC(=O)OCc2ccccc2)cc1N.Cc1ccc(NC(=O)OCc2ccccc2)cc1N=[N+]=[N-].
What is the InChIKey of benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate?
The InChIKey is QYQIJTBOHQCDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2.C15H16N2O2/c1-11-7-8-13(9-14(11)18-19-16)17-15(20)21-10-12-5-3-2-4-6-12;1-11-7-8-13(9-14(11)16)17-15(18)19-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,20);2-9H,10,16H2,1H3,(H,17,18).
What are the key properties of benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate?
benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate has a molecular weight of 538.61 g/mol, XLogP of 8.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate is sourced from PubChem (CID 160555600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).